3-methylsulfanyl-1-phenyl-7-(piperidin-4-ylmethoxy)indazole

C20H23N3OS — CID 56673685

IUPAC3-methylsulfanyl-1-phenyl-7-(piperidin-4-ylmethoxy)indazole
SMILESCSc1nn(-c2ccccc2)c2c(OCC3CCNCC3)cccc12
InChIInChI=1S/C20H23N3OS/c1-25-20-17-8-5-9-18(24-14-15-10-12-21-13-11-15)19(17)23(22-20)16-6-3-2-4-7-16/h2-9,15,21H,10-14H2,1H3
InChIKeyYIQJEQUHYULZCI-UHFFFAOYSA-N
MW353.49 g/mol
LogP4.13
Rot. Bonds5

About 3-methylsulfanyl-1-phenyl-7-(piperidin-4-ylmethoxy)indazole

3-methylsulfanyl-1-phenyl-7-(piperidin-4-ylmethoxy)indazole (PubChem CID 56673685) has the molecular formula C20H23N3OS and a molecular weight of 353.49 g/mol. Its IUPAC name is 3-methylsulfanyl-1-phenyl-7-(piperidin-4-ylmethoxy)indazole.

Molecular Properties

Compound Name3-methylsulfanyl-1-phenyl-7-(piperidin-4-ylmethoxy)indazole
PubChem CID56673685
Molecular FormulaC20H23N3OS
Molecular Weight353.49 g/mol
Exact Mass353.16
IUPAC Name3-methylsulfanyl-1-phenyl-7-(piperidin-4-ylmethoxy)indazole
SMILESCSc1nn(-c2ccccc2)c2c(OCC3CCNCC3)cccc12
InChIInChI=1S/C20H23N3OS/c1-25-20-17-8-5-9-18(24-14-15-10-12-21-13-11-15)19(17)23(22-20)16-6-3-2-4-7-16/h2-9,15,21H,10-14H2,1H3
InChIKeyYIQJEQUHYULZCI-UHFFFAOYSA-N
XLogP4.13
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-1-phenyl-7-(piperidin-4-ylmethoxy)indazole?
The IUPAC name of 3-methylsulfanyl-1-phenyl-7-(piperidin-4-ylmethoxy)indazole (CID 56673685) is 3-methylsulfanyl-1-phenyl-7-(piperidin-4-ylmethoxy)indazole.
What is the SMILES notation for 3-methylsulfanyl-1-phenyl-7-(piperidin-4-ylmethoxy)indazole?
The canonical SMILES for 3-methylsulfanyl-1-phenyl-7-(piperidin-4-ylmethoxy)indazole is CSc1nn(-c2ccccc2)c2c(OCC3CCNCC3)cccc12.
What is the InChIKey of 3-methylsulfanyl-1-phenyl-7-(piperidin-4-ylmethoxy)indazole?
The InChIKey is YIQJEQUHYULZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3OS/c1-25-20-17-8-5-9-18(24-14-15-10-12-21-13-11-15)19(17)23(22-20)16-6-3-2-4-7-16/h2-9,15,21H,10-14H2,1H3.
What are the key properties of 3-methylsulfanyl-1-phenyl-7-(piperidin-4-ylmethoxy)indazole?
3-methylsulfanyl-1-phenyl-7-(piperidin-4-ylmethoxy)indazole has a molecular weight of 353.49 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-1-phenyl-7-(piperidin-4-ylmethoxy)indazole is sourced from PubChem (CID 56673685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).